Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9374,.8793,-1.8047;-1.2956,1.2033,-2.6322;-1.6949,.4737,-1.2896;2.3535,.1959,-.4483;-1.1642,-.2348,1.768;-.4891,-.9197,1.6294;-2.7267,-.2446,-.3074;-2.1859,-.3154,.5353;-.6891,.6089,1.6086;-3.5049,.2624,-.0692;2.6414,.59,.3864;2.5601,-.1327,1.0157;1.0761,-.8321,-1.6235;1.2813,-1.231,-2.4705;.3271,-.2024,-1.7707;.8966,-1.9858,.8908;.8871,-1.7362,-.051;.765,-2.9344,.9246;.2276,1.9653,.8717;1.1375,1.6293,.7744;-.1167,1.9891,-.0272; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7475400746 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.873e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9374,.8793,-1.8047;-1.2956,1.2033,-2.6322;-1.6949,.4737,-1.2896;2.3535,.1959,-.4483;-1.1642,-.2348,1.768;-.4891,-.9197,1.6294;-2.7267,-.2446,-.3074;-2.1859,-.3154,.5353;-.6891,.6089,1.6086;-3.5049,.2624,-.0692;2.6414,.59,.3864;2.5601,-.1327,1.0157;1.0761,-.8321,-1.6235;1.2813,-1.231,-2.4705;.3271,-.2024,-1.7707;.8966,-1.9858,.8908;.8871,-1.7362,-.051;.765,-2.9344,.9246;.2276,1.9653,.8717;1.1375,1.6293,.7744;-.1167,1.9891,-.0272; -533.96451200 394.74754007 -928.71205208 -1522.68669606 593.97464399 -1064.73422512 530.76971312 2.00601918 34.999923524689 34.999923524689 69.999847049377 -35.078035330197 -3.124344003357 -38.202379333554 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7213 -530.5485 -530.3545 -529.9973 -529.9653 -529.5079 -529.4126 -30.8822 -30.4805 -30.2947 -30.0222 -29.9053 -29.5413 -29.1367 -16.9307 -16.5769 -16.4036 -15.8497 -15.7406 -15.3956 -15.2830 -13.4641 -13.0097 -12.4895 -12.0810 -11.9230 -11.6992 -11.1280 -10.6184 -10.3919 -10.1392 -9.9070 -9.7338 -9.4043 -9.1602 2.3864 3.4856 3.9120 4.4552 4.7276 5.7004 6.6671 7.0711 7.7336 8.4283 8.7594 9.3729 9.6000 10.2224 21.9860 22.6873 23.0446 23.3002 23.7596 24.1422 24.5674 24.9231 25.2498 25.4601 26.3238 26.5365 26.6431 27.0683 27.3070 27.5130 28.6152 28.7444 29.3026 29.5370 29.8423 30.5977 31.2957 31.5428 32.0324 32.4041 32.7900 33.5240 33.7116 34.6175 35.3395 36.3301 37.3185 37.3832 39.2430 46.1418 47.5579 48.0573 48.0958 48.2387 48.3268 48.4197 48.4393 48.6846 48.7336 48.8804 48.9193 49.0233 49.0711 49.2137 49.4346 49.5409 49.6055 50.0375 50.6324 51.2593 52.4107 53.0444 53.2034 53.6889 53.9261 54.4530 55.4724 66.0208 67.7585 68.2938 69.4076 69.7693 70.1215 70.3791 73.2100 73.6061 74.2338 74.5935 75.3450 75.8730 77.3262 687.0201 688.7521 690.6536 692.9287 694.3317 695.0906 696.8015 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890320 0.425660 0.467144 0.436834 -0.904823 0.441170 -0.883258 0.462201 0.446620 0.419287 -0.851359 0.429961 -0.885503 0.427657 0.469268 -0.869883 0.449326 0.423026 -0.876547 0.441593 0.421945 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8903 0.5743 0.5329 0.5632 8.9048 0.5588 8.8833 0.5378 0.5534 0.5807 8.8514 0.5700 8.8855 0.5723 0.5307 8.8699 0.5507 0.5770 8.8765 0.5584 0.5781 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8903 0.4257 0.4671 0.4368 -0.9048 0.4412 -0.8833 0.4622 0.4466 0.4193 -0.8514 0.4300 -0.8855 0.4277 0.4693 -0.8699 0.4493 0.4230 -0.8765 0.4416 0.4219 1.6542 0.8009 0.8075 0.8201 1.6494 0.8236 1.6501 0.8141 0.8262 0.8048 1.6794 0.8068 1.6632 0.7993 0.8043 1.6536 0.8163 0.8027 1.6565 0.8273 0.8242 1.6542 0.8009 0.8075 0.8201 1.6494 0.8236 1.6501 0.8141 0.8262 0.8048 1.6794 0.8068 1.6632 0.7993 0.8043 1.6536 0.8163 0.8027 1.6565 0.8273 0.8242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7973 0.5994 0.1685 0.2040 0.7362 0.7128 0.2085 0.6775 0.1105 0.6063 0.8040 0.1489 0.7829 0.1287 0.7963 0.6316 0.1195 0.6902 0.8014 0.6997 0.7685 0 1 0 2 0 14 2 6 3 10 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007515727 -533.914614369638 -0.57579 0.14684 -0.42895 -1.15194 0.08176 -1.07018 -2.19179 0.18639 -2.00539 2.31320 5.87968 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.937,.8796,-1.8031;-1.2952,1.2043,-2.6304;-1.6949,.4749,-1.288;2.3582,.1934,-.4494;-1.165,-.2347,1.7681;-.4891,-.9188,1.6301;-2.7284,-.245,-.3072;-2.1881,-.3131,.5357;-.6913,.6093,1.6063;-3.507,.2619,-.0704;2.6392,.5904,.3862;2.5613,-.1327,1.0149;1.0762,-.8323,-1.6243;1.2816,-1.2313,-2.4704;.3259,-.2043,-1.7713;.8922,-1.9853,.8899;.8934,-1.7395,-.0527;.7682,-2.9343,.9255;.2276,1.9666,.8722;1.1378,1.6315,.7758;-.1169,1.9874,-.0266; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7512491741 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.875e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.937,.8796,-1.8031;-1.2952,1.2043,-2.6304;-1.6949,.4749,-1.288;2.3582,.1934,-.4494;-1.165,-.2347,1.7681;-.4891,-.9188,1.6301;-2.7284,-.245,-.3072;-2.1881,-.3131,.5357;-.6913,.6093,1.6063;-3.507,.2619,-.0704;2.6392,.5904,.3862;2.5613,-.1327,1.0149;1.0762,-.8323,-1.6243;1.2816,-1.2313,-2.4704;.3259,-.2043,-1.7713;.8922,-1.9853,.8899;.8934,-1.7395,-.0527;.7682,-2.9343,.9255;.2276,1.9666,.8722;1.1378,1.6315,.7758;-.1169,1.9874,-.0266; -533.96449915 394.75124917 -928.71574832 -1522.70050575 593.98475743 -1064.73874659 530.77424744 2.00601056 34.999926063855 34.999926063855 69.999852127710 -35.078707379536 -3.124380973972 -38.203088353508 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7153 -530.5484 -530.3481 -529.9936 -529.9661 -529.4987 -529.4014 -30.8821 -30.4803 -30.2948 -30.0255 -29.9039 -29.5356 -29.1294 -16.9297 -16.5754 -16.4041 -15.8452 -15.7440 -15.3919 -15.2742 -13.4607 -13.0073 -12.4892 -12.0756 -11.9288 -11.6912 -11.1194 -10.6151 -10.3915 -10.1384 -9.9034 -9.7344 -9.3945 -9.1541 2.3928 3.4892 3.9193 4.4589 4.7294 5.7032 6.6816 7.0705 7.7338 8.4296 8.7670 9.3835 9.6106 10.2264 21.9816 22.6915 23.0433 23.3041 23.7717 24.1502 24.5650 24.9341 25.2558 25.4627 26.3272 26.5427 26.6465 27.0768 27.3145 27.5156 28.6200 28.7482 29.3252 29.5358 29.8389 30.6021 31.3037 31.5403 32.0384 32.4095 32.7897 33.5351 33.7259 34.6076 35.3356 36.3184 37.3157 37.3846 39.2468 46.1460 47.5643 48.0565 48.0959 48.2411 48.3361 48.4181 48.4399 48.6836 48.7343 48.8850 48.9139 49.0282 49.0738 49.2196 49.4284 49.5502 49.6099 50.0406 50.6424 51.2691 52.4345 53.0505 53.2102 53.6978 53.9200 54.4598 55.4736 66.0066 67.7736 68.3202 69.4193 69.7856 70.1526 70.3955 73.2083 73.6175 74.2629 74.6103 75.3694 75.8754 77.3126 687.0265 688.7595 690.6450 692.9329 694.3266 695.0980 696.8141 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890153 0.425657 0.467043 0.436847 -0.905011 0.441637 -0.883088 0.462192 0.446356 0.419153 -0.851288 0.429821 -0.885502 0.427498 0.469352 -0.870073 0.449390 0.422984 -0.876635 0.441919 0.421900 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8902 0.5743 0.5330 0.5632 8.9050 0.5584 8.8831 0.5378 0.5536 0.5808 8.8513 0.5702 8.8855 0.5725 0.5306 8.8701 0.5506 0.5770 8.8766 0.5581 0.5781 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8902 0.4257 0.4670 0.4368 -0.9050 0.4416 -0.8831 0.4622 0.4464 0.4192 -0.8513 0.4298 -0.8855 0.4275 0.4694 -0.8701 0.4494 0.4230 -0.8766 0.4419 0.4219 1.6544 0.8009 0.8077 0.8200 1.6492 0.8232 1.6503 0.8142 0.8265 0.8049 1.6793 0.8068 1.6630 0.7994 0.8043 1.6532 0.8163 0.8027 1.6565 0.8269 0.8243 1.6544 0.8009 0.8077 0.8200 1.6492 0.8232 1.6503 0.8142 0.8265 0.8049 1.6793 0.8068 1.6630 0.7994 0.8043 1.6532 0.8163 0.8027 1.6565 0.8269 0.8243 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7974 0.5996 0.1683 0.2040 0.7364 0.7126 0.2084 0.6776 0.1102 0.6064 0.8041 0.1490 0.7830 0.1282 0.7964 0.6317 0.1195 0.6902 0.8014 0.6998 0.7684 0 1 0 2 0 14 2 6 3 10 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007512841 -533.914611995886 -0.55422 0.14434 -0.40988 -1.15676 0.08228 -1.07448 -2.19279 0.18567 -2.00711 2.31322 5.87974 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9365,.8791,-1.8021;-1.2943,1.2049,-2.6291;-1.6948,.4735,-1.2883;2.3574,.1953,-.4489;-1.1651,-.2343,1.7678;-.4901,-.919,1.6285;-2.7297,-.2445,-.3071;-2.1889,-.3142,.5352;-.6905,.6093,1.6067;-3.5077,.2628,-.0692;2.6411,.5905,.3865;2.56,-.1323,1.0151;1.077,-.8339,-1.625;1.2812,-1.2323,-2.4716;.3278,-.2042,-1.7708;.8943,-1.9854,.8898;.8891,-1.7384,-.0524;.7697,-2.9342,.9255;.2277,1.9672,.8718;1.1376,1.6311,.7757;-.1167,1.9872,-.027; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.6913963445 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.877e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9365,.8791,-1.8021;-1.2943,1.2049,-2.6291;-1.6948,.4735,-1.2883;2.3574,.1953,-.4489;-1.1651,-.2343,1.7678;-.4901,-.919,1.6285;-2.7297,-.2445,-.3071;-2.1889,-.3142,.5352;-.6905,.6093,1.6067;-3.5077,.2628,-.0692;2.6411,.5905,.3865;2.56,-.1323,1.0151;1.077,-.8339,-1.625;1.2812,-1.2323,-2.4716;.3278,-.2042,-1.7708;.8943,-1.9854,.8898;.8891,-1.7384,-.0524;.7697,-2.9342,.9255;.2277,1.9672,.8718;1.1376,1.6311,.7757;-.1167,1.9872,-.027; -533.96448220 394.69139634 -928.65587854 -1522.57327903 593.91740049 -1064.73880687 530.77432468 2.00601038 34.999926056140 34.999926056140 69.999852112280 -35.078672667960 -3.124338396934 -38.203011064894 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7174 -530.5520 -530.3513 -529.9962 -529.9663 -529.5028 -529.4077 -30.8844 -30.4837 -30.2981 -30.0261 -29.9074 -29.5396 -29.1345 -16.9332 -16.5801 -16.4073 -15.8484 -15.7434 -15.3941 -15.2782 -13.4636 -13.0090 -12.4895 -12.0798 -11.9271 -11.6956 -11.1259 -10.6181 -10.3944 -10.1407 -9.9067 -9.7347 -9.3995 -9.1585 2.3892 3.4873 3.9172 4.4565 4.7288 5.7044 6.6735 7.0700 7.7314 8.4267 8.7607 9.3745 9.6021 10.2189 21.9901 22.6890 23.0479 23.3057 23.7696 24.1467 24.5653 24.9313 25.2546 25.4636 26.3259 26.5450 26.6466 27.0733 27.3142 27.5149 28.6108 28.7457 29.3141 29.5311 29.8408 30.5985 31.2982 31.5402 32.0320 32.4006 32.7868 33.5336 33.7143 34.6094 35.3363 36.3246 37.3107 37.3902 39.2496 46.1408 47.5579 48.0550 48.0939 48.2377 48.3288 48.4173 48.4364 48.6829 48.7317 48.8823 48.9170 49.0231 49.0713 49.2156 49.4302 49.5455 49.6064 50.0354 50.6387 51.2638 52.4287 53.0474 53.2084 53.6953 53.9228 54.4581 55.4727 66.0103 67.7652 68.3120 69.4153 69.7734 70.1380 70.3891 73.2162 73.6182 74.2457 74.5907 75.3511 75.8629 77.2994 687.0222 688.7522 690.6460 692.9298 694.3210 695.0862 696.8009 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890162 0.425708 0.467081 0.436754 -0.904861 0.441373 -0.883124 0.462145 0.446344 0.419264 -0.851258 0.429911 -0.885512 0.427638 0.469228 -0.870024 0.449372 0.423069 -0.876537 0.441658 0.421932 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8902 0.5743 0.5329 0.5632 8.9049 0.5586 8.8831 0.5379 0.5537 0.5807 8.8513 0.5701 8.8855 0.5724 0.5308 8.8700 0.5506 0.5769 8.8765 0.5583 0.5781 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8902 0.4257 0.4671 0.4368 -0.9049 0.4414 -0.8831 0.4621 0.4463 0.4193 -0.8513 0.4299 -0.8855 0.4276 0.4692 -0.8700 0.4494 0.4231 -0.8765 0.4417 0.4219 1.6545 0.8009 0.8076 0.8200 1.6493 0.8234 1.6502 0.8142 0.8265 0.8048 1.6794 0.8068 1.6630 0.7993 0.8044 1.6534 0.8163 0.8027 1.6566 0.8271 0.8243 1.6545 0.8009 0.8076 0.8200 1.6493 0.8234 1.6502 0.8142 0.8265 0.8048 1.6794 0.8068 1.6630 0.7993 0.8044 1.6534 0.8163 0.8027 1.6566 0.8271 0.8243 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7973 0.5997 0.1681 0.2038 0.7366 0.7128 0.2082 0.6777 0.1102 0.6067 0.8040 0.1490 0.7829 0.1283 0.7964 0.6320 0.1195 0.6903 0.8013 0.7000 0.7683 0 1 0 2 0 14 2 6 3 10 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007512700 -533.914617033382 -0.56425 0.14515 -0.41910 -1.15529 0.08179 -1.07350 -2.19239 0.18517 -2.00723 2.31452 5.88305 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.936,.8783,-1.8012;-1.2935,1.2062,-2.6276;-1.6952,.4751,-1.2871;2.3582,.1963,-.4488;-1.1656,-.2342,1.7672;-.4908,-.9192,1.6283;-2.7312,-.2443,-.3073;-2.1907,-.3147,.535;-.6903,.6093,1.6079;-3.5092,.2631,-.0693;2.6418,.5904,.3872;2.5593,-.1329,1.0153;1.078,-.8347,-1.6261;1.2812,-1.2338,-2.4729;.3281,-.206,-1.771;.8945,-1.9848,.8895;.8897,-1.7386,-.053;.7719,-2.9341,.9261;.2274,1.9668,.8714;1.1378,1.6321,.7749;-.1168,1.9875,-.0276; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.6524218558 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.879e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.936,.8783,-1.8012;-1.2935,1.2062,-2.6276;-1.6952,.4751,-1.2871;2.3582,.1963,-.4488;-1.1656,-.2342,1.7672;-.4908,-.9192,1.6283;-2.7312,-.2443,-.3073;-2.1907,-.3147,.535;-.6903,.6093,1.6079;-3.5092,.2631,-.0693;2.6418,.5904,.3872;2.5593,-.1329,1.0153;1.078,-.8347,-1.6261;1.2812,-1.2338,-2.4729;.3281,-.206,-1.771;.8945,-1.9848,.8895;.8897,-1.7386,-.053;.7719,-2.9341,.9261;.2274,1.9668,.8714;1.1378,1.6321,.7749;-.1168,1.9875,-.0276; -533.96446372 394.65242186 -928.61688558 -1522.49954045 593.88265487 -1064.73703809 530.77257437 2.00601367 34.999925607441 34.999925607441 69.999851214883 -35.078484744006 -3.124299204890 -38.202783948897 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7146 -530.5520 -530.3504 -529.9955 -529.9640 -529.5025 -529.4052 -30.8811 -30.4818 -30.2945 -30.0230 -29.9057 -29.5386 -29.1327 -16.9296 -16.5789 -16.4044 -15.8467 -15.7403 -15.3927 -15.2766 -13.4611 -13.0068 -12.4871 -12.0783 -11.9248 -11.6946 -11.1230 -10.6152 -10.3931 -10.1394 -9.9065 -9.7335 -9.3988 -9.1554 2.3901 3.4874 3.9168 4.4568 4.7286 5.7059 6.6718 7.0692 7.7301 8.4255 8.7585 9.3749 9.6017 10.2172 21.9914 22.6909 23.0532 23.3076 23.7724 24.1471 24.5676 24.9318 25.2549 25.4625 26.3250 26.5466 26.6434 27.0734 27.3174 27.5159 28.6070 28.7465 29.3135 29.5357 29.8415 30.5971 31.2961 31.5384 32.0297 32.3959 32.7868 33.5359 33.7165 34.6075 35.3407 36.3258 37.3093 37.3784 39.2428 46.1411 47.5565 48.0563 48.0959 48.2391 48.3299 48.4201 48.4380 48.6845 48.7339 48.8852 48.9181 49.0253 49.0727 49.2171 49.4321 49.5453 49.6089 50.0367 50.6409 51.2660 52.4330 53.0511 53.2144 53.6933 53.9253 54.4596 55.4665 66.0028 67.7592 68.3071 69.4122 69.7680 70.1330 70.3853 73.2098 73.6120 74.2372 74.5834 75.3494 75.8584 77.2902 687.0220 688.7485 690.6434 692.9237 694.3159 695.0783 696.7921 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890171 0.425692 0.467070 0.436697 -0.904957 0.441378 -0.883042 0.462199 0.446452 0.419219 -0.851226 0.429911 -0.885451 0.427608 0.469252 -0.870015 0.449379 0.423042 -0.876584 0.441622 0.421924 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8902 0.5743 0.5329 0.5633 8.9050 0.5586 8.8830 0.5378 0.5535 0.5808 8.8512 0.5701 8.8855 0.5724 0.5307 8.8700 0.5506 0.5770 8.8766 0.5584 0.5781 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8902 0.4257 0.4671 0.4367 -0.9050 0.4414 -0.8830 0.4622 0.4465 0.4192 -0.8512 0.4299 -0.8855 0.4276 0.4693 -0.8700 0.4494 0.4230 -0.8766 0.4416 0.4219 1.6544 0.8009 0.8077 0.8201 1.6492 0.8234 1.6504 0.8141 0.8264 0.8049 1.6793 0.8069 1.6630 0.7994 0.8043 1.6534 0.8163 0.8027 1.6565 0.8271 0.8244 1.6544 0.8009 0.8077 0.8201 1.6492 0.8234 1.6504 0.8141 0.8264 0.8049 1.6793 0.8069 1.6630 0.7994 0.8043 1.6534 0.8163 0.8027 1.6565 0.8271 0.8244 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7973 0.5998 0.1679 0.2038 0.7368 0.7129 0.2080 0.6778 0.1102 0.6069 0.8041 0.1488 0.7828 0.1282 0.7964 0.6321 0.1195 0.6902 0.8014 0.7001 0.7682 0 1 0 2 0 14 2 6 3 10 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007510691 -533.914608750813 -0.56461 0.14515 -0.41947 -1.15251 0.08131 -1.07120 -2.19009 0.18480 -2.00529 2.31184 5.87623 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9359,.879,-1.7994;-1.2928,1.207,-2.626;-1.695,.4732,-1.2874;2.3595,.1961,-.4489;-1.1659,-.2342,1.7673;-.491,-.9189,1.6278;-2.7328,-.244,-.307;-2.1924,-.314,.5353;-.6912,.6095,1.6073;-3.5105,.264,-.0694;2.642,.5904,.3873;2.5592,-.1331,1.0154;1.0779,-.8358,-1.6267;1.2809,-1.2344,-2.474;.3291,-.2058,-1.7713;.8955,-1.9845,.8893;.8908,-1.7387,-.0533;.7731,-2.9339,.9264;.2274,1.9676,.871;1.1375,1.6322,.7754;-.1167,1.9863,-.0281; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.6106159569 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.882e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9359,.879,-1.7994;-1.2928,1.207,-2.626;-1.695,.4732,-1.2874;2.3595,.1961,-.4489;-1.1659,-.2342,1.7673;-.491,-.9189,1.6278;-2.7328,-.244,-.307;-2.1924,-.314,.5353;-.6912,.6095,1.6073;-3.5105,.264,-.0694;2.642,.5904,.3873;2.5592,-.1331,1.0154;1.0779,-.8358,-1.6267;1.2809,-1.2344,-2.474;.3291,-.2058,-1.7713;.8955,-1.9845,.8893;.8908,-1.7387,-.0533;.7731,-2.9339,.9264;.2274,1.9676,.871;1.1375,1.6322,.7754;-.1167,1.9863,-.0281; -533.96447550 394.61061596 -928.57509145 -1522.41582329 593.84073183 -1064.73629809 530.77182260 2.00601511 34.999926807317 34.999926807317 69.999853614634 -35.078313778431 -3.124254971176 -38.202568749607 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7203 -530.5551 -530.3514 -529.9975 -529.9675 -529.4972 -529.4060 -30.8839 -30.4839 -30.2950 -30.0240 -29.9077 -29.5365 -29.1326 -16.9319 -16.5811 -16.4053 -15.8477 -15.7417 -15.3904 -15.2751 -13.4623 -13.0077 -12.4872 -12.0804 -11.9261 -11.6941 -11.1238 -10.6187 -10.3964 -10.1399 -9.9068 -9.7341 -9.3976 -9.1551 2.3878 3.4860 3.9138 4.4554 4.7283 5.7079 6.6710 7.0643 7.7276 8.4231 8.7575 9.3697 9.5979 10.2124 21.9935 22.6914 23.0545 23.3103 23.7715 24.1447 24.5668 24.9343 25.2544 25.4610 26.3264 26.5505 26.6416 27.0742 27.3199 27.5145 28.6007 28.7456 29.3137 29.5327 29.8415 30.5939 31.2942 31.5335 32.0285 32.3926 32.7832 33.5332 33.7114 34.6067 35.3346 36.3219 37.3037 37.3881 39.2435 46.1372 47.5521 48.0542 48.0928 48.2370 48.3284 48.4198 48.4350 48.6833 48.7320 48.8852 48.9183 49.0250 49.0719 49.2181 49.4317 49.5457 49.6092 50.0325 50.6443 51.2673 52.4378 53.0503 53.2155 53.6949 53.9238 54.4619 55.4684 65.9945 67.7584 68.3065 69.4049 69.7607 70.1244 70.3859 73.2052 73.6084 74.2398 74.5732 75.3416 75.8429 77.2735 687.0188 688.7440 690.6372 692.9269 694.3076 695.0688 696.7857 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890081 0.425697 0.467083 0.436647 -0.904907 0.441360 -0.883057 0.462198 0.446387 0.419244 -0.851181 0.429939 -0.885438 0.427637 0.469195 -0.870057 0.449407 0.423046 -0.876625 0.441568 0.421937 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8901 0.5743 0.5329 0.5634 8.9049 0.5586 8.8831 0.5378 0.5536 0.5808 8.8512 0.5701 8.8854 0.5724 0.5308 8.8701 0.5506 0.5770 8.8766 0.5584 0.5781 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8901 0.4257 0.4671 0.4366 -0.9049 0.4414 -0.8831 0.4622 0.4464 0.4192 -0.8512 0.4299 -0.8854 0.4276 0.4692 -0.8701 0.4494 0.4230 -0.8766 0.4416 0.4219 1.6547 0.8009 0.8077 0.8200 1.6491 0.8234 1.6503 0.8141 0.8264 0.8049 1.6793 0.8069 1.6629 0.7993 0.8044 1.6533 0.8162 0.8027 1.6564 0.8272 0.8244 1.6547 0.8009 0.8077 0.8200 1.6491 0.8234 1.6503 0.8141 0.8264 0.8049 1.6793 0.8069 1.6629 0.7993 0.8044 1.6533 0.8162 0.8027 1.6564 0.8272 0.8244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7973 0.6000 0.1678 0.2037 0.7370 0.7129 0.2078 0.6779 0.1101 0.6070 0.8040 0.1487 0.7828 0.1281 0.7964 0.6323 0.1195 0.6902 0.8014 0.7003 0.7681 0 1 0 2 0 14 2 6 3 10 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007509509 -533.914625060881 -0.56259 0.14495 -0.41764 -1.15485 0.08137 -1.07349 -2.19277 0.18442 -2.00836 2.31523 5.88485 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9358,.8787,-1.8002;-1.2934,1.2064,-2.6265;-1.6949,.4755,-1.2862;2.3597,.1959,-.4488;-1.1662,-.2346,1.7673;-.4909,-.9189,1.6277;-2.7331,-.2435,-.3072;-2.1923,-.3139,.5348;-.6922,.6093,1.606;-3.5111,.2637,-.069;2.6425,.5903,.3872;2.5594,-.1329,1.0154;1.0782,-.8359,-1.6269;1.2813,-1.2349,-2.4737;.3284,-.2072,-1.7716;.8969,-1.9846,.8895;.891,-1.7381,-.053;.773,-2.9335,.926;.2276,1.9678,.8716;1.1375,1.6317,.7757;-.1168,1.9867,-.0274; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.5734620508 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.882e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9358,.8787,-1.8002;-1.2934,1.2064,-2.6265;-1.6949,.4755,-1.2862;2.3597,.1959,-.4488;-1.1662,-.2346,1.7673;-.4909,-.9189,1.6277;-2.7331,-.2435,-.3072;-2.1923,-.3139,.5348;-.6922,.6093,1.606;-3.5111,.2637,-.069;2.6425,.5903,.3872;2.5594,-.1329,1.0154;1.0782,-.8359,-1.6269;1.2813,-1.2349,-2.4737;.3284,-.2072,-1.7716;.8969,-1.9846,.8895;.891,-1.7381,-.053;.773,-2.9335,.926;.2276,1.9678,.8716;1.1375,1.6317,.7757;-.1168,1.9867,-.0274; -533.96446328 394.57346205 -928.53792533 -1522.33665406 593.79872874 -1064.73736848 530.77290520 2.00601304 34.999927484286 34.999927484286 69.999854968572 -35.078397020421 -3.124238419501 -38.202635439922 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7201 -530.5547 -530.3541 -530.0001 -529.9658 -529.5050 -529.4113 -30.8849 -30.4858 -30.2980 -30.0246 -29.9108 -29.5413 -29.1378 -16.9328 -16.5833 -16.4074 -15.8511 -15.7411 -15.3953 -15.2789 -13.4632 -13.0091 -12.4884 -12.0824 -11.9269 -11.6968 -11.1283 -10.6188 -10.3972 -10.1422 -9.9110 -9.7344 -9.4014 -9.1615 2.3869 3.4852 3.9137 4.4539 4.7285 5.7042 6.6671 7.0651 7.7271 8.4209 8.7545 9.3660 9.5956 10.2079 21.9957 22.6894 23.0546 23.3093 23.7708 24.1449 24.5677 24.9338 25.2530 25.4631 26.3258 26.5488 26.6430 27.0719 27.3178 27.5131 28.6003 28.7447 29.3073 29.5265 29.8431 30.5903 31.2906 31.5357 32.0242 32.3891 32.7857 33.5311 33.7066 34.6040 35.3359 36.3255 37.3010 37.3852 39.2488 46.1350 47.5529 48.0522 48.0919 48.2357 48.3270 48.4178 48.4342 48.6810 48.7297 48.8822 48.9180 49.0205 49.0721 49.2144 49.4295 49.5433 49.6042 50.0288 50.6386 51.2641 52.4311 53.0486 53.2129 53.6917 53.9228 54.4608 55.4713 65.9995 67.7569 68.3071 69.4075 69.7573 70.1244 70.3807 73.2091 73.6130 74.2398 74.5742 75.3337 75.8423 77.2630 687.0164 688.7420 690.6379 692.9219 694.3082 695.0713 696.7841 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890085 0.425734 0.467009 0.436626 -0.904799 0.441296 -0.883018 0.462129 0.446316 0.419275 -0.851165 0.429952 -0.885428 0.427650 0.469190 -0.870070 0.449370 0.423064 -0.876555 0.441571 0.421938 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8901 0.5743 0.5330 0.5634 8.9048 0.5587 8.8830 0.5379 0.5537 0.5807 8.8512 0.5700 8.8854 0.5723 0.5308 8.8701 0.5506 0.5769 8.8766 0.5584 0.5781 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8901 0.4257 0.4670 0.4366 -0.9048 0.4413 -0.8830 0.4621 0.4463 0.4193 -0.8512 0.4300 -0.8854 0.4277 0.4692 -0.8701 0.4494 0.4231 -0.8766 0.4416 0.4219 1.6546 0.8009 0.8078 0.8201 1.6492 0.8234 1.6504 0.8142 0.8265 0.8048 1.6794 0.8069 1.6630 0.7993 0.8044 1.6533 0.8163 0.8027 1.6565 0.8272 0.8244 1.6546 0.8009 0.8078 0.8201 1.6492 0.8234 1.6504 0.8142 0.8265 0.8048 1.6794 0.8069 1.6630 0.7993 0.8044 1.6533 0.8163 0.8027 1.6565 0.8272 0.8244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7973 0.6001 0.1677 0.2036 0.7371 0.7131 0.2078 0.6779 0.1100 0.6071 0.8040 0.1488 0.7827 0.1281 0.7964 0.6324 0.1195 0.6902 0.8013 0.7003 0.7681 0 1 0 2 0 14 2 6 3 10 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007508765 -533.914631418645 -0.56755 0.14519 -0.42236 -1.15427 0.08165 -1.07262 -2.19167 0.18435 -2.00732 2.31479 5.88373 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.936,.8785,-1.8001;-1.2932,1.207,-2.6262;-1.6952,.4746,-1.2869;2.3598,.1964,-.4488;-1.1667,-.2344,1.7669;-.4919,-.9194,1.628;-2.7337,-.2432,-.3073;-2.1927,-.3141,.5344;-.6914,.6089,1.6069;-3.5112,.2646,-.0687;2.6427,.5903,.3874;2.5595,-.1332,1.0151;1.0782,-.8364,-1.6269;1.2809,-1.2353,-2.4738;.329,-.2069,-1.7715;.8961,-1.9842,.8895;.8916,-1.7385,-.0531;.7749,-2.9334,.9265;.2273,1.967,.8716;1.1376,1.6323,.7755;-.1166,1.9874,-.0275; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.5775659155 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.882e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.936,.8785,-1.8001;-1.2932,1.207,-2.6262;-1.6952,.4746,-1.2869;2.3598,.1964,-.4488;-1.1667,-.2344,1.7669;-.4919,-.9194,1.628;-2.7337,-.2432,-.3073;-2.1927,-.3141,.5344;-.6914,.6089,1.6069;-3.5112,.2646,-.0687;2.6427,.5903,.3874;2.5595,-.1332,1.0151;1.0782,-.8364,-1.6269;1.2809,-1.2353,-2.4738;.329,-.2069,-1.7715;.8961,-1.9842,.8895;.8916,-1.7385,-.0531;.7749,-2.9334,.9265;.2273,1.967,.8716;1.1376,1.6323,.7755;-.1166,1.9874,-.0275; -533.96446200 394.57756592 -928.54202792 -1522.34892506 593.80689715 -1064.73846611 530.77400411 2.00601095 34.999926775817 34.999926775817 69.999853551633 -35.078535424738 -3.124250319080 -38.202785743818 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7173 -530.5522 -530.3505 -529.9955 -529.9672 -529.5021 -529.4051 -30.8829 -30.4832 -30.2959 -30.0253 -29.9066 -29.5386 -29.1330 -16.9309 -16.5802 -16.4054 -15.8460 -15.7421 -15.3920 -15.2749 -13.4612 -13.0071 -12.4869 -12.0791 -11.9259 -11.6950 -11.1237 -10.6174 -10.3944 -10.1399 -9.9057 -9.7352 -9.3982 -9.1560 2.3895 3.4873 3.9165 4.4569 4.7287 5.7068 6.6703 7.0654 7.7280 8.4240 8.7539 9.3708 9.5995 10.2143 21.9953 22.6917 23.0564 23.3103 23.7743 24.1480 24.5679 24.9364 25.2561 25.4642 26.3273 26.5497 26.6447 27.0755 27.3205 27.5148 28.5996 28.7477 29.3119 29.5314 29.8422 30.5920 31.2959 31.5357 32.0288 32.3944 32.7856 33.5369 33.7102 34.6059 35.3383 36.3231 37.3034 37.3777 39.2446 46.1374 47.5525 48.0543 48.0938 48.2391 48.3277 48.4189 48.4360 48.6839 48.7332 48.8869 48.9178 49.0247 49.0715 49.2168 49.4311 49.5451 49.6094 50.0350 50.6417 51.2663 52.4373 53.0521 53.2182 53.6925 53.9254 54.4628 55.4655 65.9957 67.7566 68.3134 69.4106 69.7639 70.1301 70.3851 73.2088 73.6137 74.2351 74.5749 75.3437 75.8494 77.2731 687.0200 688.7443 690.6374 692.9192 694.3065 695.0700 696.7871 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890087 0.425701 0.467022 0.436593 -0.904830 0.441295 -0.883031 0.462155 0.446358 0.419264 -0.851157 0.429960 -0.885419 0.427636 0.469185 -0.870069 0.449391 0.423034 -0.876519 0.441571 0.421947 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8901 0.5743 0.5330 0.5634 8.9048 0.5587 8.8830 0.5378 0.5536 0.5807 8.8512 0.5700 8.8854 0.5724 0.5308 8.8701 0.5506 0.5770 8.8765 0.5584 0.5781 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8901 0.4257 0.4670 0.4366 -0.9048 0.4413 -0.8830 0.4622 0.4464 0.4193 -0.8512 0.4300 -0.8854 0.4276 0.4692 -0.8701 0.4494 0.4230 -0.8765 0.4416 0.4219 1.6546 0.8009 0.8078 0.8201 1.6492 0.8234 1.6504 0.8142 0.8265 0.8048 1.6793 0.8069 1.6629 0.7993 0.8044 1.6533 0.8163 0.8027 1.6565 0.8272 0.8244 1.6546 0.8009 0.8078 0.8201 1.6492 0.8234 1.6504 0.8142 0.8265 0.8048 1.6793 0.8069 1.6629 0.7993 0.8044 1.6533 0.8163 0.8027 1.6565 0.8272 0.8244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7973 0.6001 0.1677 0.2036 0.7371 0.7131 0.2077 0.6779 0.1100 0.6072 0.8040 0.1488 0.7827 0.1280 0.7964 0.6325 0.1195 0.6902 0.8014 0.7003 0.7681 0 1 0 2 0 14 2 6 3 10 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007507989 -533.914634268501 -0.56186 0.14506 -0.41680 -1.15282 0.08179 -1.07102 -2.19095 0.18457 -2.00638 2.31222 5.87720 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.936,.8785,-1.8001;-1.2932,1.207,-2.6262;-1.6952,.4746,-1.2869;2.3598,.1964,-.4488;-1.1667,-.2344,1.7669;-.4919,-.9194,1.628;-2.7337,-.2432,-.3073;-2.1927,-.3141,.5344;-.6914,.6089,1.6069;-3.5112,.2646,-.0687;2.6427,.5903,.3874;2.5595,-.1332,1.0151;1.0782,-.8364,-1.6269;1.2809,-1.2353,-2.4738;.329,-.2069,-1.7715;.8961,-1.9842,.8895;.8916,-1.7385,-.0531;.7749,-2.9334,.9265;.2273,1.967,.8716;1.1376,1.6323,.7755;-.1166,1.9874,-.0275; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.5775659155 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.882e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.936,.8785,-1.8001;-1.2932,1.207,-2.6262;-1.6952,.4746,-1.2869;2.3598,.1964,-.4488;-1.1667,-.2344,1.7669;-.4919,-.9194,1.628;-2.7337,-.2432,-.3073;-2.1927,-.3141,.5344;-.6914,.6089,1.6069;-3.5112,.2646,-.0687;2.6427,.5903,.3874;2.5595,-.1332,1.0151;1.0782,-.8364,-1.6269;1.2809,-1.2353,-2.4738;.329,-.2069,-1.7715;.8961,-1.9842,.8895;.8916,-1.7385,-.0531;.7749,-2.9334,.9265;.2273,1.967,.8716;1.1376,1.6323,.7755;-.1166,1.9874,-.0275; -533.96444122 394.57756592 -928.54200713 -1522.34860418 593.80659705 -1064.73810174 530.77366052 2.00601157 34.999926776317 34.999926776317 69.999853552633 -35.078579008710 -3.124251115547 -38.202830124257 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7179 -530.5529 -530.3509 -529.9948 -529.9655 -529.5018 -529.4054 -30.8833 -30.4836 -30.2962 -30.0248 -29.9072 -29.5392 -29.1339 -16.9314 -16.5809 -16.4057 -15.8470 -15.7414 -15.3927 -15.2761 -13.4616 -13.0078 -12.4870 -12.0797 -11.9260 -11.6953 -11.1240 -10.6178 -10.3950 -10.1403 -9.9064 -9.7348 -9.3989 -9.1567 2.3892 3.4872 3.9163 4.4566 4.7287 5.7063 6.6697 7.0653 7.7276 8.4233 8.7536 9.3699 9.5984 10.2131 21.9946 22.6908 23.0564 23.3096 23.7739 24.1474 24.5678 24.9356 25.2556 25.4640 26.3270 26.5496 26.6444 27.0751 27.3200 27.5145 28.5994 28.7469 29.3111 29.5310 29.8425 30.5919 31.2954 31.5356 32.0281 32.3938 32.7854 33.5365 33.7095 34.6054 35.3378 36.3230 37.3025 37.3773 39.2442 46.1370 47.5520 48.0539 48.0934 48.2384 48.3276 48.4187 48.4354 48.6835 48.7327 48.8864 48.9176 49.0241 49.0719 49.2161 49.4308 49.5444 49.6084 50.0341 50.6410 51.2664 52.4368 53.0517 53.2175 53.6920 53.9251 54.4620 55.4650 65.9962 67.7561 68.3130 69.4101 69.7631 70.1294 70.3845 73.2091 73.6136 74.2346 74.5743 75.3426 75.8486 77.2721 687.0201 688.7440 690.6382 692.9192 694.3066 695.0696 696.7869 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890089 0.425693 0.467027 0.436572 -0.904834 0.441307 -0.883025 0.462167 0.446373 0.419253 -0.851142 0.429953 -0.885417 0.427640 0.469184 -0.870079 0.449391 0.423033 -0.876526 0.441568 0.421950 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8901 0.5743 0.5330 0.5634 8.9048 0.5587 8.8830 0.5378 0.5536 0.5807 8.8511 0.5700 8.8854 0.5724 0.5308 8.8701 0.5506 0.5770 8.8765 0.5584 0.5780 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8901 0.4257 0.4670 0.4366 -0.9048 0.4413 -0.8830 0.4622 0.4464 0.4193 -0.8511 0.4300 -0.8854 0.4276 0.4692 -0.8701 0.4494 0.4230 -0.8765 0.4416 0.4220 1.6546 0.8009 0.8078 0.8201 1.6492 0.8234 1.6504 0.8142 0.8265 0.8049 1.6793 0.8069 1.6629 0.7993 0.8044 1.6533 0.8163 0.8027 1.6565 0.8272 0.8244 1.6546 0.8009 0.8078 0.8201 1.6492 0.8234 1.6504 0.8142 0.8265 0.8049 1.6793 0.8069 1.6629 0.7993 0.8044 1.6533 0.8163 0.8027 1.6565 0.8272 0.8244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7973 0.6001 0.1677 0.2036 0.7372 0.7131 0.2077 0.6779 0.1099 0.6072 0.8040 0.1487 0.7827 0.1280 0.7964 0.6325 0.1195 0.6902 0.8014 0.7003 0.7681 0 1 0 2 0 14 2 6 3 10 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007507989 -533.914613485081 -0.56186 0.14482 -0.41704 -1.15282 0.08173 -1.07109 -2.19095 0.18459 -2.00636 2.31228 5.87736